GENERAL INFO

Title: /CID_Fragmentation_DeltaG/Neutral_Fragments/DFT 2_Me_2-6_octadiene_Ag
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292018
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian
Formula: C9H15Ag
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 C2 1.539068
C1 C3 1.509563
C1 H10 1.096390
C1 H11 1.091010
C2 C5 1.519313
C2 H12 1.097589
C2 H13 1.092602
C3 Ag25 2.365580
C3 C4 1.354348
C3 H14 1.089075
C4 C6 1.507168
C4 C7 1.505394
C5 C8 1.334778
C5 H15 1.095722
C6 H18 1.093637
C6 H16 1.092208
C6 H17 1.089515
C7 H21 1.093797
C7 H20 1.091701
C7 H19 1.087694
C8 Ag25 2.096098
C8 C9 1.502326
C9 H24 1.096934
C9 H23 1.092649
C9 H22 1.092551

Total SCF energy

Value Units
Total Energy -498.86547859 Eh
Nuclear Repulsion 672.68353934 Eh
Electronic Energy -1171.54901793 Eh
One Electron Energy -2070.47879595 Eh
Two Electron Energy 898.92977803 Eh
Potential Energy -904.66746813 Eh
Kinetic Energy 405.80198954 Eh
Virial Ratio 2.22933226
Dispersion correction -0.009163667 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.46963 -11.76948 1.70015
y -59.86982 59.85895 -0.01087
z -5.88238 6.13383 0.25145
μ [Debye] 4.36853

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -498.86547859 Eh
Final Single Point Energy -498.99935188
Nuclear Repulsion 672.68353934 Eh
Zero point vibrational energy 0.21660157 Eh
Dispersion correction -0.009163667 Eh
Total enthalpy -498.7689206 Eh
Final Gibbs free energy -498.82135831 Eh

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